3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide

C25H24F4N4O5 — CID 57244385

IUPAC3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(OC(F)CCF)c2F)c1
InChIInChI=1S/C25H24F4N4O5/c1-33(2)25(34)14-5-4-6-15(11-14)36-23-19(28)21(38-18(27)9-10-26)20(29)24(32-23)37-17-12-13(22(30)31)7-8-16(17)35-3/h4-8,11-12,18H,9-10H2,1-3H3,(H3,30,31)
InChIKeyWLURTSOKYNEQQI-UHFFFAOYSA-N
MW536.48 g/mol
LogP4.97
Rot. Bonds11

About 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide

3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide (PubChem CID 57244385) has the molecular formula C25H24F4N4O5 and a molecular weight of 536.48 g/mol. Its IUPAC name is 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
PubChem CID57244385
Molecular FormulaC25H24F4N4O5
Molecular Weight536.48 g/mol
Exact Mass536.17
IUPAC Name3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
SMILES[H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(OC(F)CCF)c2F)c1
InChIInChI=1S/C25H24F4N4O5/c1-33(2)25(34)14-5-4-6-15(11-14)36-23-19(28)21(38-18(27)9-10-26)20(29)24(32-23)37-17-12-13(22(30)31)7-8-16(17)35-3/h4-8,11-12,18H,9-10H2,1-3H3,(H3,30,31)
InChIKeyWLURTSOKYNEQQI-UHFFFAOYSA-N
XLogP4.97
TPSA119.99 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 10623670
4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]-3,5-dimethoxybenzoic acid
CID 135960583
3-[[4-(2-amino-2-oxoethoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide
CID 135819770
ethyl (E)-3-[4-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-3,5-difluoro-4-pyridinyl]oxy]phenyl]prop-2-enoate
CID 135819680
3-[9-(1-amino-3-methyl-1-oxobutan-2-yl)-2-(5-carbamimidoyl-2-methoxyphenoxy)-8-methylpurin-6-yl]oxy-N,N-dimethylbenzamide
CID 18916764
methyl 2-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-pyridinyl]oxy]benzoate
CID 135601296
3-[[6-(5-carbamimidoyl-2-methylphenoxy)-8-methyl-7H-purin-2-yl]oxy]-N,N-dimethylbenzamide
CID 18916966
3-[[2-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-6-[3-(1-methylimidazol-2-yl)phenoxy]-4-pyridinyl]oxy]-4-methoxybenzoic acid
CID 135981677
ethyl 4-[[2-(3-carbamimidamidophenoxy)-6-(5-carbamimidoyl-2-hydroxyphenoxy)-3,5-difluoro-4-pyridinyl]oxy]-3-methoxybenzoate
CID 135990688
ethyl 2-[2-(5-carbamimidoyl-2-ethoxyphenoxy)-6-[3-(dimethylcarbamoyl)phenoxy]-8-methylpurin-9-yl]-4-methylpentanoate
CID 18916638
3-[[6-(3-chlorophenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzenecarboximidamide
CID 10883641
2-[[3-[[6-(3-carbamimidoylphenoxy)-3,5-difluoro-4-methyl-2-pyridinyl]oxy]benzoyl]amino]propanoic acid
CID 23441747

Frequently Asked Questions

What is the IUPAC name of 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The IUPAC name of 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide (CID 57244385) is 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide is [H]/N=C(\N)c1ccc(OC)c(Oc2nc(Oc3cccc(C(=O)N(C)C)c3)c(F)c(OC(F)CCF)c2F)c1.
What is the InChIKey of 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
The InChIKey is WLURTSOKYNEQQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O5/c1-33(2)25(34)14-5-4-6-15(11-14)36-23-19(28)21(38-18(27)9-10-26)20(29)24(32-23)37-17-12-13(22(30)31)7-8-16(17)35-3/h4-8,11-12,18H,9-10H2,1-3H3,(H3,30,31).
What are the key properties of 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide?
3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide has a molecular weight of 536.48 g/mol, XLogP of 4.97, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-(5-carbamimidoyl-2-methoxyphenoxy)-4-(1,3-difluoropropoxy)-3,5-difluoro-2-pyridinyl]oxy]-N,N-dimethylbenzamide is sourced from PubChem (CID 57244385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).